SCS-C006503
lanosta-8-en-7,11-dioxo-3β-acetyloxy-24,25,26-triol
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Lanostane, Tirucallane and Euphane triterpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Ganoderma luteomarginatum
(NA)
Original source name: Ganoderma luteomarginatum | G. luteomarginatum
Kingdom
Fungi
Phylum
Basidiomycota
Class
Agaricomycetes
Order
Polyporales
Family
Polyporaceae
Genus
Ganoderma
Species
Ganoderma luteomarginatum
South China Sea
DOI:
10.3390/molecules27206989
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
546.7 Da
Threshold ≤ 500
ALogP
4.55
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C32H50O7
Molecular Weight:
546.7450 Da
SMILES:
CC(=O)O[C@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC(O)C(C)(O)CO)[C@@]1(C)CC3=O
InChIKey:
DVZLNLQHYICGFH-ZMPJFOOASA-N
InChI:
InChI=1S/C32H50O7/c1-18(9-10-24(37)32(8,38)17-33)20-11-14-30(6)27-21(35)15-23-28(3,4)25(39-19(2)34)12-13-29(23,5)26(27)22(36)16-31(20,30)7/h18,20,23-25,33,37-38H,9-17H2,1-8H3/t18-,20-,23+,24?,25+,29+,30+,31-,32?/m1/s1
Calculated Properties
ALogP:
4.546 lipophilicity
TPSA:
121.13 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
7
Rotatable Bonds:
7
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8438 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006503
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Lanostane, Tirucallane and Euphane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.